{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}[(2-methyl-1,3-thiazol-4-yl)methyl]amine

• ChemBase编号: 503818
• 分子式: C15H16N4O2S
• 平均质量: 316.37814
• 单一同位素质量: 316.09939677
• SMILES: n1c(noc1CNCc1nc(sc1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CNCc1csc(n1)C
• InChI: InChI=1S/C15H16N4O2S/c1-10-17-12(9-22-10)7-16-8-14-18-15(19-21-14)11-3-5-13(20-2)6-4-11/h3-6,9,16H,7-8H2,1-2H3
• InChIKey: WIDMZQMIGOZIAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}[(2-methyl-1,3-thiazol-4-yl)methyl]amine
• IUPAC传统名: {[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}[(2-methyl-1,3-thiazol-4-yl)methyl]amine
• 别名: 1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine

理论计算性质

JChem

• LogD (pH = 5.5): 2.0037863
• LogD (pH = 7.4): 2.3146017
• Log P: 2.3204331
• 摩尔折射率: 94.8629 cm^3
• 极化性: 32.58296 Å^3
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1

Provided by Chembridge

• Log P: 2.94
• LOG S: -3.01
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1